2-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]-7-methylcyclooctyl]-N,N-bis(oxiran-2-ylmethyl)ethanamine

C24H42N2O4 — CID 129164529

IUPAC2-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]-7-methylcyclooctyl]-N,N-bis(oxiran-2-ylmethyl)ethanamine
SMILESCC1CCCC(CN(CC2CO2)CC2CO2)CC(CCN(CC2CO2)CC2CO2)C1
InChIInChI=1S/C24H42N2O4/c1-18-3-2-4-20(9-26(12-23-16-29-23)13-24-17-30-24)8-19(7-18)5-6-25(10-21-14-27-21)11-22-15-28-22/h18-24H,2-17H2,1H3
InChIKeyKUKYNLQNICQJGX-UHFFFAOYSA-N
MW422.61 g/mol
LogP2.41
Rot. Bonds13

About 2-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]-7-methylcyclooctyl]-N,N-bis(oxiran-2-ylmethyl)ethanamine

2-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]-7-methylcyclooctyl]-N,N-bis(oxiran-2-ylmethyl)ethanamine (PubChem CID 129164529) has the molecular formula C24H42N2O4 and a molecular weight of 422.61 g/mol. Its IUPAC name is 2-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]-7-methylcyclooctyl]-N,N-bis(oxiran-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]-7-methylcyclooctyl]-N,N-bis(oxiran-2-ylmethyl)ethanamine
PubChem CID129164529
Molecular FormulaC24H42N2O4
Molecular Weight422.61 g/mol
Exact Mass422.31
IUPAC Name2-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]-7-methylcyclooctyl]-N,N-bis(oxiran-2-ylmethyl)ethanamine
SMILESCC1CCCC(CN(CC2CO2)CC2CO2)CC(CCN(CC2CO2)CC2CO2)C1
InChIInChI=1S/C24H42N2O4/c1-18-3-2-4-20(9-26(12-23-16-29-23)13-24-17-30-24)8-19(7-18)5-6-25(10-21-14-27-21)11-22-15-28-22/h18-24H,2-17H2,1H3
InChIKeyKUKYNLQNICQJGX-UHFFFAOYSA-N
XLogP2.41
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]cyclohexyl]-N,N-bis(oxiran-2-ylmethyl)methanamine;molecular hydrogen
CID 159462780
1-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]cycloheptyl]-N,N-bis(oxiran-2-ylmethyl)methanamine
CID 139819103
ethane;1-methyl-3-[(3-methylcyclohexyl)methyl]cyclohexane
CID 171814310
1-[[3-[[ethoxymethyl(oxiran-2-ylmethyl)amino]methyl]cyclohexyl]methyl-(oxiran-2-ylmethyl)amino]propan-2-ol
CID 146179155
1-methyl-3-[(3-methylcyclohexyl)methyl]cyclohexane
CID 19860313
(1S)-1-methyl-3-(2-methylpropyl)cyclohexane
CID 140722932
cis-(1R,3S)-1-methyl-3-propylcyclohexane
CID 154071124
2-N-methyl-2-N-[2-(3-methylcyclohexyl)ethyl]propane-1,2-diamine;hydrochloride
CID 119924723
trans-(1S,3S)-1-ethyl-3-methylcyclohexane
CID 23620235
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(cyclobutylmethyl)-N-ethylethanamine
CID 107399300
N-dimethyl-N-[[(1S,3R)-3-methylcyclohexyl]methyl]boronamidic acid
CID 54078171
2-cyclobutyl-N,N-diethylethanamine
CID 142625062

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]-7-methylcyclooctyl]-N,N-bis(oxiran-2-ylmethyl)ethanamine?
The IUPAC name of 2-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]-7-methylcyclooctyl]-N,N-bis(oxiran-2-ylmethyl)ethanamine (CID 129164529) is 2-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]-7-methylcyclooctyl]-N,N-bis(oxiran-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]-7-methylcyclooctyl]-N,N-bis(oxiran-2-ylmethyl)ethanamine?
The canonical SMILES for 2-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]-7-methylcyclooctyl]-N,N-bis(oxiran-2-ylmethyl)ethanamine is CC1CCCC(CN(CC2CO2)CC2CO2)CC(CCN(CC2CO2)CC2CO2)C1.
What is the InChIKey of 2-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]-7-methylcyclooctyl]-N,N-bis(oxiran-2-ylmethyl)ethanamine?
The InChIKey is KUKYNLQNICQJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O4/c1-18-3-2-4-20(9-26(12-23-16-29-23)13-24-17-30-24)8-19(7-18)5-6-25(10-21-14-27-21)11-22-15-28-22/h18-24H,2-17H2,1H3.
What are the key properties of 2-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]-7-methylcyclooctyl]-N,N-bis(oxiran-2-ylmethyl)ethanamine?
2-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]-7-methylcyclooctyl]-N,N-bis(oxiran-2-ylmethyl)ethanamine has a molecular weight of 422.61 g/mol, XLogP of 2.41, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[bis(oxiran-2-ylmethyl)amino]methyl]-7-methylcyclooctyl]-N,N-bis(oxiran-2-ylmethyl)ethanamine is sourced from PubChem (CID 129164529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).